USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 373 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 49 MET CE :methyl -138:sc= 0 (180deg=-0.0653) USER MOD Single : A 4 ASN : amide:sc= 0.589 K(o=0.59,f=-0.7) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot -170:sc= 0.113 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.0302 K(o=-0.03,f=-5.3!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -0:sc= 0.422 USER MOD Single : A 42 MET CE :methyl -117:sc= -0.0105 (180deg=-0.0759) USER MOD Single : A 44 THR OG1 : rot 108:sc= 1.29 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot -177:sc= 0.131 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 30.638 36.042 26.297 1.00 0.00 N ATOM 30 CA VAL A 3 31.960 36.204 26.926 1.00 0.00 C ATOM 31 C VAL A 3 33.070 35.480 26.160 1.00 0.00 C ATOM 32 O VAL A 3 32.856 34.410 25.593 1.00 0.00 O ATOM 33 CB VAL A 3 31.961 35.711 28.395 1.00 0.00 C ATOM 34 CG1 VAL A 3 31.192 36.701 29.285 1.00 0.00 C ATOM 35 CG2 VAL A 3 31.366 34.298 28.563 1.00 0.00 C ATOM 0 HA VAL A 3 32.164 37.274 26.902 1.00 0.00 H new ATOM 0 HB VAL A 3 33.006 35.657 28.702 1.00 0.00 H new ATOM 0 HG11 VAL A 3 31.199 36.345 30.315 1.00 0.00 H new ATOM 0 HG12 VAL A 3 31.669 37.680 29.236 1.00 0.00 H new ATOM 0 HG13 VAL A 3 30.163 36.781 28.935 1.00 0.00 H new ATOM 0 HG21 VAL A 3 31.397 34.013 29.615 1.00 0.00 H new ATOM 0 HG22 VAL A 3 30.333 34.295 28.216 1.00 0.00 H new ATOM 0 HG23 VAL A 3 31.948 33.586 27.977 1.00 0.00 H new ATOM 45 N ASN A 4 34.278 36.046 26.217 1.00 0.00 N ATOM 46 CA ASN A 4 35.522 35.386 25.813 1.00 0.00 C ATOM 47 C ASN A 4 35.970 34.335 26.842 1.00 0.00 C ATOM 48 O ASN A 4 35.868 34.564 28.045 1.00 0.00 O ATOM 49 CB ASN A 4 36.622 36.445 25.611 1.00 0.00 C ATOM 50 CG ASN A 4 36.912 37.289 26.857 1.00 0.00 C ATOM 51 OD1 ASN A 4 36.205 38.242 27.171 1.00 0.00 O ATOM 52 ND2 ASN A 4 37.949 36.981 27.612 1.00 0.00 N ATOM 0 H ASN A 4 34.422 36.998 26.553 1.00 0.00 H new ATOM 0 HA ASN A 4 35.342 34.862 24.874 1.00 0.00 H new ATOM 0 HB2 ASN A 4 37.540 35.946 25.301 1.00 0.00 H new ATOM 0 HB3 ASN A 4 36.329 37.107 24.796 1.00 0.00 H new ATOM 0 HD21 ASN A 4 38.155 37.532 28.445 1.00 0.00 H new ATOM 0 HD22 ASN A 4 38.545 36.192 27.363 1.00 0.00 H new ATOM 59 N THR A 5 36.542 33.218 26.375 1.00 0.00 N ATOM 60 CA THR A 5 37.222 32.199 27.192 1.00 0.00 C ATOM 61 C THR A 5 38.359 31.590 26.393 1.00 0.00 C ATOM 62 O THR A 5 38.240 31.314 25.200 1.00 0.00 O ATOM 63 CB THR A 5 36.310 31.055 27.643 1.00 0.00 C ATOM 64 OG1 THR A 5 35.756 30.368 26.549 1.00 0.00 O ATOM 65 CG2 THR A 5 35.206 31.553 28.554 1.00 0.00 C ATOM 0 H THR A 5 36.545 32.989 25.381 1.00 0.00 H new ATOM 0 HA THR A 5 37.572 32.717 28.085 1.00 0.00 H new ATOM 0 HB THR A 5 36.935 30.359 28.202 1.00 0.00 H new ATOM 0 HG1 THR A 5 35.181 29.644 26.874 1.00 0.00 H new ATOM 0 HG21 THR A 5 34.577 30.715 28.855 1.00 0.00 H new ATOM 0 HG22 THR A 5 35.645 32.014 29.439 1.00 0.00 H new ATOM 0 HG23 THR A 5 34.601 32.288 28.024 1.00 0.00 H new ATOM 73 N GLY A 6 39.436 31.296 27.104 1.00 0.00 N ATOM 74 CA GLY A 6 40.486 30.362 26.717 1.00 0.00 C ATOM 75 C GLY A 6 40.207 28.884 26.984 1.00 0.00 C ATOM 76 O GLY A 6 41.144 28.089 26.904 1.00 0.00 O ATOM 0 H GLY A 6 39.612 31.723 28.013 1.00 0.00 H new ATOM 0 HA2 GLY A 6 40.680 30.487 25.652 1.00 0.00 H new ATOM 0 HA3 GLY A 6 41.401 30.638 27.242 1.00 0.00 H new ATOM 80 N LEU A 7 38.994 28.503 27.399 1.00 0.00 N ATOM 81 CA LEU A 7 38.726 27.145 27.895 1.00 0.00 C ATOM 82 C LEU A 7 38.911 26.089 26.771 1.00 0.00 C ATOM 83 O LEU A 7 38.834 26.468 25.596 1.00 0.00 O ATOM 84 CB LEU A 7 37.354 27.099 28.594 1.00 0.00 C ATOM 85 CG LEU A 7 37.449 27.518 30.082 1.00 0.00 C ATOM 86 CD1 LEU A 7 36.042 27.796 30.624 1.00 0.00 C ATOM 87 CD2 LEU A 7 38.130 26.446 30.959 1.00 0.00 C ATOM 0 H LEU A 7 38.179 29.116 27.402 1.00 0.00 H new ATOM 0 HA LEU A 7 39.462 26.878 28.653 1.00 0.00 H new ATOM 0 HB2 LEU A 7 36.660 27.760 28.075 1.00 0.00 H new ATOM 0 HB3 LEU A 7 36.946 26.091 28.526 1.00 0.00 H new ATOM 0 HG LEU A 7 38.065 28.416 30.127 1.00 0.00 H new ATOM 0 HD11 LEU A 7 36.107 28.091 31.671 1.00 0.00 H new ATOM 0 HD12 LEU A 7 35.583 28.600 30.049 1.00 0.00 H new ATOM 0 HD13 LEU A 7 35.434 26.895 30.538 1.00 0.00 H new ATOM 0 HD21 LEU A 7 38.170 26.792 31.992 1.00 0.00 H new ATOM 0 HD22 LEU A 7 37.559 25.519 30.909 1.00 0.00 H new ATOM 0 HD23 LEU A 7 39.143 26.269 30.597 1.00 0.00 H new ATOM 99 N PRO A 8 39.195 24.802 27.080 1.00 0.00 N ATOM 100 CA PRO A 8 39.469 23.795 26.048 1.00 0.00 C ATOM 101 C PRO A 8 38.201 23.439 25.250 1.00 0.00 C ATOM 102 O PRO A 8 37.114 23.903 25.579 1.00 0.00 O ATOM 103 CB PRO A 8 40.048 22.598 26.808 1.00 0.00 C ATOM 104 CG PRO A 8 39.295 22.667 28.131 1.00 0.00 C ATOM 105 CD PRO A 8 39.254 24.171 28.403 1.00 0.00 C ATOM 0 HA PRO A 8 40.168 24.156 25.294 1.00 0.00 H new ATOM 0 HB2 PRO A 8 39.869 21.658 26.286 1.00 0.00 H new ATOM 0 HB3 PRO A 8 41.126 22.686 26.947 1.00 0.00 H new ATOM 0 HG2 PRO A 8 38.295 22.240 28.053 1.00 0.00 H new ATOM 0 HG3 PRO A 8 39.812 22.124 28.922 1.00 0.00 H new ATOM 0 HD2 PRO A 8 38.386 24.438 29.005 1.00 0.00 H new ATOM 0 HD3 PRO A 8 40.137 24.495 28.954 1.00 0.00 H new ATOM 113 N ALA A 9 38.338 22.613 24.204 1.00 0.00 N ATOM 114 CA ALA A 9 37.328 22.369 23.155 1.00 0.00 C ATOM 115 C ALA A 9 35.912 21.909 23.599 1.00 0.00 C ATOM 116 O ALA A 9 34.996 21.860 22.772 1.00 0.00 O ATOM 117 CB ALA A 9 37.943 21.359 22.176 1.00 0.00 C ATOM 0 H ALA A 9 39.190 22.072 24.056 1.00 0.00 H new ATOM 0 HA ALA A 9 37.114 23.342 22.713 1.00 0.00 H new ATOM 0 HB1 ALA A 9 37.231 21.145 21.379 1.00 0.00 H new ATOM 0 HB2 ALA A 9 38.854 21.776 21.747 1.00 0.00 H new ATOM 0 HB3 ALA A 9 38.181 20.437 22.706 1.00 0.00 H new ATOM 123 N GLY A 10 35.710 21.567 24.876 1.00 0.00 N ATOM 124 CA GLY A 10 34.405 21.303 25.497 1.00 0.00 C ATOM 125 C GLY A 10 33.952 22.454 26.400 1.00 0.00 C ATOM 126 O GLY A 10 33.841 22.254 27.607 1.00 0.00 O ATOM 0 H GLY A 10 36.483 21.462 25.533 1.00 0.00 H new ATOM 0 HA2 GLY A 10 33.660 21.139 24.718 1.00 0.00 H new ATOM 0 HA3 GLY A 10 34.462 20.385 26.082 1.00 0.00 H new ATOM 130 N TRP A 11 33.715 23.644 25.835 1.00 0.00 N ATOM 131 CA TRP A 11 33.461 24.880 26.591 1.00 0.00 C ATOM 132 C TRP A 11 32.012 25.410 26.511 1.00 0.00 C ATOM 133 O TRP A 11 31.353 25.362 25.469 1.00 0.00 O ATOM 134 CB TRP A 11 34.445 25.969 26.128 1.00 0.00 C ATOM 135 CG TRP A 11 34.329 26.357 24.683 1.00 0.00 C ATOM 136 CD1 TRP A 11 34.964 25.756 23.653 1.00 0.00 C ATOM 137 CD2 TRP A 11 33.497 27.397 24.080 1.00 0.00 C ATOM 138 NE1 TRP A 11 34.557 26.317 22.460 1.00 0.00 N ATOM 139 CE2 TRP A 11 33.652 27.336 22.662 1.00 0.00 C ATOM 140 CE3 TRP A 11 32.612 28.374 24.586 1.00 0.00 C ATOM 141 CZ2 TRP A 11 32.956 28.189 21.793 1.00 0.00 C ATOM 142 CZ3 TRP A 11 31.916 29.241 23.723 1.00 0.00 C ATOM 143 CH2 TRP A 11 32.082 29.149 22.330 1.00 0.00 C ATOM 0 H TRP A 11 33.694 23.779 24.824 1.00 0.00 H new ATOM 0 HA TRP A 11 33.613 24.625 27.640 1.00 0.00 H new ATOM 0 HB2 TRP A 11 34.294 26.858 26.740 1.00 0.00 H new ATOM 0 HB3 TRP A 11 35.461 25.622 26.315 1.00 0.00 H new ATOM 0 HD1 TRP A 11 35.683 24.956 23.749 1.00 0.00 H new ATOM 0 HE1 TRP A 11 34.885 26.015 21.543 1.00 0.00 H new ATOM 0 HE3 TRP A 11 32.467 28.457 25.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 33.090 28.109 20.724 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 31.248 29.984 24.135 1.00 0.00 H new ATOM 0 HH2 TRP A 11 31.539 29.814 21.675 1.00 0.00 H new ATOM 154 N GLU A 12 31.597 26.016 27.627 1.00 0.00 N ATOM 155 CA GLU A 12 30.371 26.761 27.952 1.00 0.00 C ATOM 156 C GLU A 12 30.372 26.972 29.482 1.00 0.00 C ATOM 157 O GLU A 12 31.238 26.422 30.163 1.00 0.00 O ATOM 158 CB GLU A 12 29.081 26.062 27.454 1.00 0.00 C ATOM 159 CG GLU A 12 28.350 26.855 26.360 1.00 0.00 C ATOM 160 CD GLU A 12 27.543 28.038 26.906 1.00 0.00 C ATOM 161 OE1 GLU A 12 27.968 28.667 27.910 1.00 0.00 O ATOM 162 OE2 GLU A 12 26.484 28.363 26.326 1.00 0.00 O ATOM 0 H GLU A 12 32.204 25.992 28.446 1.00 0.00 H new ATOM 0 HA GLU A 12 30.369 27.718 27.430 1.00 0.00 H new ATOM 0 HB2 GLU A 12 29.335 25.074 27.070 1.00 0.00 H new ATOM 0 HB3 GLU A 12 28.407 25.912 28.298 1.00 0.00 H new ATOM 0 HG2 GLU A 12 29.080 27.224 25.639 1.00 0.00 H new ATOM 0 HG3 GLU A 12 27.680 26.185 25.821 1.00 0.00 H new ATOM 169 N VAL A 13 29.425 27.728 30.044 1.00 0.00 N ATOM 170 CA VAL A 13 29.278 27.903 31.507 1.00 0.00 C ATOM 171 C VAL A 13 27.815 27.937 31.942 1.00 0.00 C ATOM 172 O VAL A 13 26.954 28.479 31.243 1.00 0.00 O ATOM 173 CB VAL A 13 30.049 29.135 32.048 1.00 0.00 C ATOM 174 CG1 VAL A 13 29.469 30.475 31.563 1.00 0.00 C ATOM 175 CG2 VAL A 13 30.174 29.144 33.576 1.00 0.00 C ATOM 0 H VAL A 13 28.731 28.242 29.501 1.00 0.00 H new ATOM 0 HA VAL A 13 29.735 27.020 31.955 1.00 0.00 H new ATOM 0 HB VAL A 13 31.050 29.031 31.628 1.00 0.00 H new ATOM 0 HG11 VAL A 13 30.054 31.296 31.977 1.00 0.00 H new ATOM 0 HG12 VAL A 13 29.507 30.515 30.474 1.00 0.00 H new ATOM 0 HG13 VAL A 13 28.434 30.564 31.893 1.00 0.00 H new ATOM 0 HG21 VAL A 13 30.723 30.031 33.891 1.00 0.00 H new ATOM 0 HG22 VAL A 13 29.180 29.156 34.022 1.00 0.00 H new ATOM 0 HG23 VAL A 13 30.708 28.252 33.903 1.00 0.00 H new ATOM 185 N ARG A 14 27.556 27.343 33.110 1.00 0.00 N ATOM 186 CA ARG A 14 26.246 27.243 33.750 1.00 0.00 C ATOM 187 C ARG A 14 26.344 27.507 35.258 1.00 0.00 C ATOM 188 O ARG A 14 27.424 27.426 35.844 1.00 0.00 O ATOM 189 CB ARG A 14 25.681 25.829 33.524 1.00 0.00 C ATOM 190 CG ARG A 14 25.410 25.424 32.064 1.00 0.00 C ATOM 191 CD ARG A 14 24.120 26.012 31.484 1.00 0.00 C ATOM 192 NE ARG A 14 24.178 27.465 31.255 1.00 0.00 N ATOM 193 CZ ARG A 14 23.132 28.231 30.969 1.00 0.00 C ATOM 194 NH1 ARG A 14 21.923 27.737 30.823 1.00 0.00 N ATOM 195 NH2 ARG A 14 23.262 29.528 30.821 1.00 0.00 N ATOM 0 H ARG A 14 28.291 26.898 33.660 1.00 0.00 H new ATOM 0 HA ARG A 14 25.590 27.993 33.309 1.00 0.00 H new ATOM 0 HB2 ARG A 14 26.378 25.110 33.954 1.00 0.00 H new ATOM 0 HB3 ARG A 14 24.748 25.741 34.081 1.00 0.00 H new ATOM 0 HG2 ARG A 14 26.251 25.741 31.448 1.00 0.00 H new ATOM 0 HG3 ARG A 14 25.362 24.337 32.002 1.00 0.00 H new ATOM 0 HD2 ARG A 14 23.897 25.514 30.540 1.00 0.00 H new ATOM 0 HD3 ARG A 14 23.295 25.793 32.162 1.00 0.00 H new ATOM 0 HE ARG A 14 25.090 27.917 31.321 1.00 0.00 H new ATOM 0 HH11 ARG A 14 21.765 26.735 30.929 1.00 0.00 H new ATOM 0 HH12 ARG A 14 21.142 28.356 30.603 1.00 0.00 H new ATOM 0 HH21 ARG A 14 24.178 29.964 30.926 1.00 0.00 H new ATOM 0 HH22 ARG A 14 22.447 30.100 30.601 1.00 0.00 H new ATOM 209 N HIS A 15 25.206 27.791 35.887 1.00 0.00 N ATOM 210 CA HIS A 15 25.080 28.037 37.329 1.00 0.00 C ATOM 211 C HIS A 15 23.736 27.521 37.896 1.00 0.00 C ATOM 212 O HIS A 15 22.855 27.102 37.145 1.00 0.00 O ATOM 213 CB HIS A 15 25.316 29.537 37.598 1.00 0.00 C ATOM 214 CG HIS A 15 24.199 30.460 37.183 1.00 0.00 C ATOM 215 ND1 HIS A 15 23.382 31.167 38.069 1.00 0.00 N ATOM 216 CD2 HIS A 15 23.840 30.776 35.906 1.00 0.00 C ATOM 217 CE1 HIS A 15 22.568 31.908 37.301 1.00 0.00 C ATOM 218 NE2 HIS A 15 22.806 31.680 35.997 1.00 0.00 N ATOM 0 H HIS A 15 24.315 27.859 35.395 1.00 0.00 H new ATOM 0 HA HIS A 15 25.841 27.467 37.862 1.00 0.00 H new ATOM 0 HB2 HIS A 15 25.496 29.672 38.664 1.00 0.00 H new ATOM 0 HB3 HIS A 15 26.225 29.841 37.080 1.00 0.00 H new ATOM 0 HD2 HIS A 15 24.282 30.391 34.999 1.00 0.00 H new ATOM 0 HE1 HIS A 15 21.824 32.594 37.678 1.00 0.00 H new ATOM 0 HE2 HIS A 15 22.308 32.103 35.214 1.00 0.00 H new ATOM 226 N SER A 16 23.557 27.540 39.216 1.00 0.00 N ATOM 227 CA SER A 16 22.351 27.023 39.884 1.00 0.00 C ATOM 228 C SER A 16 22.126 27.629 41.280 1.00 0.00 C ATOM 229 O SER A 16 22.983 28.324 41.833 1.00 0.00 O ATOM 230 CB SER A 16 22.421 25.485 39.977 1.00 0.00 C ATOM 231 OG SER A 16 23.297 25.051 41.007 1.00 0.00 O ATOM 0 H SER A 16 24.249 27.917 39.863 1.00 0.00 H new ATOM 0 HA SER A 16 21.499 27.322 39.274 1.00 0.00 H new ATOM 0 HB2 SER A 16 21.423 25.088 40.160 1.00 0.00 H new ATOM 0 HB3 SER A 16 22.756 25.079 39.022 1.00 0.00 H new ATOM 0 HG SER A 16 23.436 24.084 40.932 1.00 0.00 H new ATOM 237 N ASN A 17 20.977 27.327 41.891 1.00 0.00 N ATOM 238 CA ASN A 17 20.687 27.659 43.289 1.00 0.00 C ATOM 239 C ASN A 17 21.462 26.763 44.283 1.00 0.00 C ATOM 240 O ASN A 17 21.528 27.078 45.471 1.00 0.00 O ATOM 241 CB ASN A 17 19.171 27.540 43.532 1.00 0.00 C ATOM 242 CG ASN A 17 18.358 28.610 42.808 1.00 0.00 C ATOM 243 OD1 ASN A 17 18.125 29.690 43.333 1.00 0.00 O ATOM 244 ND2 ASN A 17 17.915 28.357 41.589 1.00 0.00 N ATOM 0 H ASN A 17 20.213 26.839 41.423 1.00 0.00 H new ATOM 0 HA ASN A 17 21.018 28.682 43.466 1.00 0.00 H new ATOM 0 HB2 ASN A 17 18.834 26.556 43.207 1.00 0.00 H new ATOM 0 HB3 ASN A 17 18.975 27.607 44.602 1.00 0.00 H new ATOM 0 HD21 ASN A 17 17.378 29.063 41.085 1.00 0.00 H new ATOM 0 HD22 ASN A 17 18.110 27.456 41.152 1.00 0.00 H new ATOM 251 N SER A 18 22.047 25.646 43.835 1.00 0.00 N ATOM 252 CA SER A 18 22.648 24.646 44.729 1.00 0.00 C ATOM 253 C SER A 18 24.047 25.018 45.242 1.00 0.00 C ATOM 254 O SER A 18 24.407 24.620 46.353 1.00 0.00 O ATOM 255 CB SER A 18 22.726 23.279 44.033 1.00 0.00 C ATOM 256 OG SER A 18 21.442 22.688 43.961 1.00 0.00 O ATOM 0 H SER A 18 22.118 25.409 42.845 1.00 0.00 H new ATOM 0 HA SER A 18 21.989 24.607 45.596 1.00 0.00 H new ATOM 0 HB2 SER A 18 23.136 23.397 43.030 1.00 0.00 H new ATOM 0 HB3 SER A 18 23.405 22.624 44.579 1.00 0.00 H new ATOM 0 HG SER A 18 21.507 21.818 43.514 1.00 0.00 H new ATOM 262 N LYS A 19 24.830 25.756 44.450 1.00 0.00 N ATOM 263 CA LYS A 19 26.240 26.101 44.695 1.00 0.00 C ATOM 264 C LYS A 19 26.528 27.535 44.200 1.00 0.00 C ATOM 265 O LYS A 19 25.943 27.968 43.209 1.00 0.00 O ATOM 266 CB LYS A 19 27.137 25.050 43.991 1.00 0.00 C ATOM 267 CG LYS A 19 27.179 23.711 44.754 1.00 0.00 C ATOM 268 CD LYS A 19 27.923 22.574 44.035 1.00 0.00 C ATOM 269 CE LYS A 19 28.017 21.385 45.006 1.00 0.00 C ATOM 270 NZ LYS A 19 28.492 20.132 44.374 1.00 0.00 N ATOM 0 H LYS A 19 24.484 26.151 43.576 1.00 0.00 H new ATOM 0 HA LYS A 19 26.459 26.082 45.763 1.00 0.00 H new ATOM 0 HB2 LYS A 19 26.767 24.878 42.980 1.00 0.00 H new ATOM 0 HB3 LYS A 19 28.149 25.444 43.897 1.00 0.00 H new ATOM 0 HG2 LYS A 19 27.650 23.877 45.723 1.00 0.00 H new ATOM 0 HG3 LYS A 19 26.156 23.389 44.948 1.00 0.00 H new ATOM 0 HD2 LYS A 19 27.393 22.285 43.127 1.00 0.00 H new ATOM 0 HD3 LYS A 19 28.918 22.900 43.733 1.00 0.00 H new ATOM 0 HE2 LYS A 19 28.690 21.647 45.822 1.00 0.00 H new ATOM 0 HE3 LYS A 19 27.036 21.209 45.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 28.530 19.376 45.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 27.838 19.858 43.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 29.442 20.282 43.977 1.00 0.00 H new ATOM 284 N ASN A 20 27.419 28.274 44.866 1.00 0.00 N ATOM 285 CA ASN A 20 27.817 29.647 44.513 1.00 0.00 C ATOM 286 C ASN A 20 28.835 29.697 43.355 1.00 0.00 C ATOM 287 O ASN A 20 28.868 30.675 42.604 1.00 0.00 O ATOM 288 CB ASN A 20 28.383 30.327 45.773 1.00 0.00 C ATOM 289 CG ASN A 20 28.856 31.757 45.523 1.00 0.00 C ATOM 290 OD1 ASN A 20 30.048 32.028 45.459 1.00 0.00 O ATOM 291 ND2 ASN A 20 27.949 32.706 45.380 1.00 0.00 N ATOM 0 H ASN A 20 27.902 27.925 45.694 1.00 0.00 H new ATOM 0 HA ASN A 20 26.936 30.180 44.155 1.00 0.00 H new ATOM 0 HB2 ASN A 20 27.618 30.335 46.549 1.00 0.00 H new ATOM 0 HB3 ASN A 20 29.217 29.737 46.153 1.00 0.00 H new ATOM 0 HD21 ASN A 20 28.241 33.669 45.215 1.00 0.00 H new ATOM 0 HD22 ASN A 20 26.957 32.476 45.434 1.00 0.00 H new ATOM 298 N LEU A 21 29.651 28.652 43.175 1.00 0.00 N ATOM 299 CA LEU A 21 30.517 28.513 41.997 1.00 0.00 C ATOM 300 C LEU A 21 29.700 28.090 40.754 1.00 0.00 C ATOM 301 O LEU A 21 28.717 27.352 40.898 1.00 0.00 O ATOM 302 CB LEU A 21 31.652 27.502 42.281 1.00 0.00 C ATOM 303 CG LEU A 21 32.928 28.068 42.943 1.00 0.00 C ATOM 304 CD1 LEU A 21 33.726 28.994 42.014 1.00 0.00 C ATOM 305 CD2 LEU A 21 32.650 28.782 44.274 1.00 0.00 C ATOM 0 H LEU A 21 29.730 27.881 43.839 1.00 0.00 H new ATOM 0 HA LEU A 21 30.965 29.484 41.785 1.00 0.00 H new ATOM 0 HB2 LEU A 21 31.255 26.715 42.922 1.00 0.00 H new ATOM 0 HB3 LEU A 21 31.935 27.033 41.339 1.00 0.00 H new ATOM 0 HG LEU A 21 33.538 27.189 43.152 1.00 0.00 H new ATOM 0 HD11 LEU A 21 34.610 29.359 42.536 1.00 0.00 H new ATOM 0 HD12 LEU A 21 34.032 28.442 41.125 1.00 0.00 H new ATOM 0 HD13 LEU A 21 33.103 29.839 41.720 1.00 0.00 H new ATOM 0 HD21 LEU A 21 33.586 29.157 44.688 1.00 0.00 H new ATOM 0 HD22 LEU A 21 31.969 29.616 44.104 1.00 0.00 H new ATOM 0 HD23 LEU A 21 32.198 28.081 44.975 1.00 0.00 H new ATOM 317 N PRO A 22 30.118 28.497 39.538 1.00 0.00 N ATOM 318 CA PRO A 22 29.607 27.960 38.279 1.00 0.00 C ATOM 319 C PRO A 22 30.166 26.549 38.035 1.00 0.00 C ATOM 320 O PRO A 22 30.976 26.034 38.810 1.00 0.00 O ATOM 321 CB PRO A 22 30.086 28.954 37.208 1.00 0.00 C ATOM 322 CG PRO A 22 31.439 29.403 37.761 1.00 0.00 C ATOM 323 CD PRO A 22 31.208 29.426 39.275 1.00 0.00 C ATOM 0 HA PRO A 22 28.522 27.858 38.272 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.183 28.483 36.230 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.396 29.790 37.092 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.236 28.712 37.486 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.723 30.385 37.382 1.00 0.00 H new ATOM 0 HD2 PRO A 22 32.110 29.128 39.810 1.00 0.00 H new ATOM 0 HD3 PRO A 22 30.953 30.430 39.614 1.00 0.00 H new ATOM 331 N TYR A 23 29.784 25.946 36.911 1.00 0.00 N ATOM 332 CA TYR A 23 30.504 24.827 36.294 1.00 0.00 C ATOM 333 C TYR A 23 30.626 25.026 34.776 1.00 0.00 C ATOM 334 O TYR A 23 29.690 25.487 34.120 1.00 0.00 O ATOM 335 CB TYR A 23 29.840 23.486 36.647 1.00 0.00 C ATOM 336 CG TYR A 23 28.421 23.279 36.147 1.00 0.00 C ATOM 337 CD1 TYR A 23 28.193 22.737 34.866 1.00 0.00 C ATOM 338 CD2 TYR A 23 27.328 23.579 36.984 1.00 0.00 C ATOM 339 CE1 TYR A 23 26.881 22.481 34.429 1.00 0.00 C ATOM 340 CE2 TYR A 23 26.012 23.323 36.555 1.00 0.00 C ATOM 341 CZ TYR A 23 25.787 22.764 35.277 1.00 0.00 C ATOM 342 OH TYR A 23 24.523 22.513 34.846 1.00 0.00 O ATOM 0 H TYR A 23 28.951 26.224 36.392 1.00 0.00 H new ATOM 0 HA TYR A 23 31.515 24.803 36.700 1.00 0.00 H new ATOM 0 HB2 TYR A 23 30.462 22.683 36.251 1.00 0.00 H new ATOM 0 HB3 TYR A 23 29.838 23.382 37.732 1.00 0.00 H new ATOM 0 HD1 TYR A 23 29.029 22.518 34.218 1.00 0.00 H new ATOM 0 HD2 TYR A 23 27.501 24.008 37.960 1.00 0.00 H new ATOM 0 HE1 TYR A 23 26.710 22.068 33.446 1.00 0.00 H new ATOM 0 HE2 TYR A 23 25.177 23.553 37.200 1.00 0.00 H new ATOM 0 HH TYR A 23 23.883 22.761 35.546 1.00 0.00 H new ATOM 352 N TYR A 24 31.781 24.670 34.207 1.00 0.00 N ATOM 353 CA TYR A 24 32.022 24.808 32.770 1.00 0.00 C ATOM 354 C TYR A 24 31.467 23.580 32.032 1.00 0.00 C ATOM 355 O TYR A 24 31.853 22.447 32.325 1.00 0.00 O ATOM 356 CB TYR A 24 33.517 25.051 32.501 1.00 0.00 C ATOM 357 CG TYR A 24 34.134 26.155 33.347 1.00 0.00 C ATOM 358 CD1 TYR A 24 33.587 27.453 33.318 1.00 0.00 C ATOM 359 CD2 TYR A 24 35.219 25.878 34.204 1.00 0.00 C ATOM 360 CE1 TYR A 24 34.088 28.453 34.172 1.00 0.00 C ATOM 361 CE2 TYR A 24 35.727 26.875 35.058 1.00 0.00 C ATOM 362 CZ TYR A 24 35.151 28.165 35.055 1.00 0.00 C ATOM 363 OH TYR A 24 35.620 29.119 35.906 1.00 0.00 O ATOM 0 H TYR A 24 32.569 24.281 34.725 1.00 0.00 H new ATOM 0 HA TYR A 24 31.494 25.679 32.383 1.00 0.00 H new ATOM 0 HB2 TYR A 24 34.062 24.124 32.681 1.00 0.00 H new ATOM 0 HB3 TYR A 24 33.649 25.299 31.448 1.00 0.00 H new ATOM 0 HD1 TYR A 24 32.780 27.681 32.638 1.00 0.00 H new ATOM 0 HD2 TYR A 24 35.663 24.894 34.205 1.00 0.00 H new ATOM 0 HE1 TYR A 24 33.658 29.444 34.152 1.00 0.00 H new ATOM 0 HE2 TYR A 24 36.556 26.654 35.714 1.00 0.00 H new ATOM 0 HH TYR A 24 36.352 28.748 36.442 1.00 0.00 H new ATOM 373 N PHE A 25 30.517 23.785 31.120 1.00 0.00 N ATOM 374 CA PHE A 25 29.732 22.716 30.497 1.00 0.00 C ATOM 375 C PHE A 25 30.392 22.203 29.214 1.00 0.00 C ATOM 376 O PHE A 25 30.662 22.986 28.303 1.00 0.00 O ATOM 377 CB PHE A 25 28.320 23.246 30.219 1.00 0.00 C ATOM 378 CG PHE A 25 27.393 22.274 29.512 1.00 0.00 C ATOM 379 CD1 PHE A 25 26.707 21.300 30.261 1.00 0.00 C ATOM 380 CD2 PHE A 25 27.181 22.355 28.119 1.00 0.00 C ATOM 381 CE1 PHE A 25 25.787 20.446 29.631 1.00 0.00 C ATOM 382 CE2 PHE A 25 26.246 21.509 27.495 1.00 0.00 C ATOM 383 CZ PHE A 25 25.547 20.555 28.251 1.00 0.00 C ATOM 0 H PHE A 25 30.266 24.716 30.786 1.00 0.00 H new ATOM 0 HA PHE A 25 29.679 21.867 31.178 1.00 0.00 H new ATOM 0 HB2 PHE A 25 27.864 23.534 31.166 1.00 0.00 H new ATOM 0 HB3 PHE A 25 28.401 24.150 29.616 1.00 0.00 H new ATOM 0 HD1 PHE A 25 26.888 21.209 31.322 1.00 0.00 H new ATOM 0 HD2 PHE A 25 27.738 23.069 27.530 1.00 0.00 H new ATOM 0 HE1 PHE A 25 25.261 19.702 30.210 1.00 0.00 H new ATOM 0 HE2 PHE A 25 26.066 21.594 26.433 1.00 0.00 H new ATOM 0 HZ PHE A 25 24.827 19.907 27.773 1.00 0.00 H new ATOM 393 N ASN A 26 30.581 20.884 29.110 1.00 0.00 N ATOM 394 CA ASN A 26 31.010 20.244 27.869 1.00 0.00 C ATOM 395 C ASN A 26 29.771 19.847 27.028 1.00 0.00 C ATOM 396 O ASN A 26 28.953 19.042 27.490 1.00 0.00 O ATOM 397 CB ASN A 26 31.922 19.053 28.208 1.00 0.00 C ATOM 398 CG ASN A 26 32.576 18.410 26.988 1.00 0.00 C ATOM 399 OD1 ASN A 26 32.136 18.544 25.850 1.00 0.00 O ATOM 400 ND2 ASN A 26 33.678 17.712 27.191 1.00 0.00 N ATOM 0 H ASN A 26 30.441 20.234 29.883 1.00 0.00 H new ATOM 0 HA ASN A 26 31.592 20.933 27.256 1.00 0.00 H new ATOM 0 HB2 ASN A 26 32.702 19.388 28.892 1.00 0.00 H new ATOM 0 HB3 ASN A 26 31.338 18.299 28.735 1.00 0.00 H new ATOM 0 HD21 ASN A 26 34.163 17.284 26.402 1.00 0.00 H new ATOM 0 HD22 ASN A 26 34.044 17.600 28.136 1.00 0.00 H new ATOM 407 N PRO A 27 29.600 20.401 25.807 1.00 0.00 N ATOM 408 CA PRO A 27 28.460 20.083 24.951 1.00 0.00 C ATOM 409 C PRO A 27 28.620 18.747 24.208 1.00 0.00 C ATOM 410 O PRO A 27 27.626 18.057 23.974 1.00 0.00 O ATOM 411 CB PRO A 27 28.375 21.244 23.958 1.00 0.00 C ATOM 412 CG PRO A 27 29.818 21.727 23.825 1.00 0.00 C ATOM 413 CD PRO A 27 30.387 21.483 25.222 1.00 0.00 C ATOM 0 HA PRO A 27 27.555 19.966 25.547 1.00 0.00 H new ATOM 0 HB2 PRO A 27 27.973 20.919 22.998 1.00 0.00 H new ATOM 0 HB3 PRO A 27 27.722 22.036 24.325 1.00 0.00 H new ATOM 0 HG2 PRO A 27 30.363 21.169 23.063 1.00 0.00 H new ATOM 0 HG3 PRO A 27 29.868 22.779 23.546 1.00 0.00 H new ATOM 0 HD2 PRO A 27 31.441 21.211 25.169 1.00 0.00 H new ATOM 0 HD3 PRO A 27 30.320 22.384 25.831 1.00 0.00 H new ATOM 421 N ALA A 28 29.851 18.381 23.823 1.00 0.00 N ATOM 422 CA ALA A 28 30.138 17.278 22.900 1.00 0.00 C ATOM 423 C ALA A 28 30.355 15.917 23.596 1.00 0.00 C ATOM 424 O ALA A 28 30.254 14.872 22.942 1.00 0.00 O ATOM 425 CB ALA A 28 31.371 17.682 22.078 1.00 0.00 C ATOM 0 H ALA A 28 30.692 18.855 24.153 1.00 0.00 H new ATOM 0 HA ALA A 28 29.266 17.122 22.265 1.00 0.00 H new ATOM 0 HB1 ALA A 28 31.618 16.885 21.377 1.00 0.00 H new ATOM 0 HB2 ALA A 28 31.157 18.597 21.526 1.00 0.00 H new ATOM 0 HB3 ALA A 28 32.215 17.851 22.747 1.00 0.00 H new ATOM 431 N THR A 29 30.633 15.941 24.905 1.00 0.00 N ATOM 432 CA THR A 29 30.732 14.787 25.809 1.00 0.00 C ATOM 433 C THR A 29 30.048 15.165 27.117 1.00 0.00 C ATOM 434 O THR A 29 30.246 16.277 27.600 1.00 0.00 O ATOM 435 CB THR A 29 32.203 14.433 26.046 1.00 0.00 C ATOM 436 OG1 THR A 29 32.715 13.912 24.845 1.00 0.00 O ATOM 437 CG2 THR A 29 32.409 13.366 27.118 1.00 0.00 C ATOM 0 H THR A 29 30.806 16.820 25.392 1.00 0.00 H new ATOM 0 HA THR A 29 30.248 13.912 25.375 1.00 0.00 H new ATOM 0 HB THR A 29 32.703 15.342 26.379 1.00 0.00 H new ATOM 0 HG1 THR A 29 33.659 13.677 24.966 1.00 0.00 H new ATOM 0 HG21 THR A 29 33.474 13.166 27.232 1.00 0.00 H new ATOM 0 HG22 THR A 29 32.003 13.719 28.066 1.00 0.00 H new ATOM 0 HG23 THR A 29 31.897 12.450 26.823 1.00 0.00 H new ATOM 445 N ARG A 30 29.260 14.256 27.702 1.00 0.00 N ATOM 446 CA ARG A 30 28.475 14.516 28.915 1.00 0.00 C ATOM 447 C ARG A 30 29.404 14.628 30.132 1.00 0.00 C ATOM 448 O ARG A 30 29.698 13.641 30.805 1.00 0.00 O ATOM 449 CB ARG A 30 27.362 13.452 29.071 1.00 0.00 C ATOM 450 CG ARG A 30 26.041 14.005 29.638 1.00 0.00 C ATOM 451 CD ARG A 30 26.135 14.646 31.027 1.00 0.00 C ATOM 452 NE ARG A 30 26.508 13.656 32.055 1.00 0.00 N ATOM 453 CZ ARG A 30 27.389 13.810 33.035 1.00 0.00 C ATOM 454 NH1 ARG A 30 28.009 14.951 33.247 1.00 0.00 N ATOM 455 NH2 ARG A 30 27.657 12.802 33.835 1.00 0.00 N ATOM 0 H ARG A 30 29.148 13.308 27.343 1.00 0.00 H new ATOM 0 HA ARG A 30 27.965 15.476 28.833 1.00 0.00 H new ATOM 0 HB2 ARG A 30 27.167 13.000 28.099 1.00 0.00 H new ATOM 0 HB3 ARG A 30 27.722 12.658 29.725 1.00 0.00 H new ATOM 0 HG2 ARG A 30 25.649 14.746 28.941 1.00 0.00 H new ATOM 0 HG3 ARG A 30 25.316 13.192 29.681 1.00 0.00 H new ATOM 0 HD2 ARG A 30 26.872 15.449 31.009 1.00 0.00 H new ATOM 0 HD3 ARG A 30 25.177 15.098 31.286 1.00 0.00 H new ATOM 0 HE ARG A 30 26.036 12.753 32.007 1.00 0.00 H new ATOM 0 HH11 ARG A 30 27.818 15.754 32.648 1.00 0.00 H new ATOM 0 HH12 ARG A 30 28.680 15.032 34.011 1.00 0.00 H new ATOM 0 HH21 ARG A 30 27.188 11.906 33.701 1.00 0.00 H new ATOM 0 HH22 ARG A 30 28.334 12.916 34.590 1.00 0.00 H new ATOM 469 N GLU A 31 29.884 15.840 30.401 1.00 0.00 N ATOM 470 CA GLU A 31 30.893 16.146 31.416 1.00 0.00 C ATOM 471 C GLU A 31 30.859 17.646 31.772 1.00 0.00 C ATOM 472 O GLU A 31 30.176 18.448 31.128 1.00 0.00 O ATOM 473 CB GLU A 31 32.279 15.672 30.911 1.00 0.00 C ATOM 474 CG GLU A 31 33.449 15.725 31.909 1.00 0.00 C ATOM 475 CD GLU A 31 33.168 14.973 33.209 1.00 0.00 C ATOM 476 OE1 GLU A 31 32.389 15.471 34.059 1.00 0.00 O ATOM 477 OE2 GLU A 31 33.698 13.854 33.402 1.00 0.00 O ATOM 0 H GLU A 31 29.569 16.670 29.899 1.00 0.00 H new ATOM 0 HA GLU A 31 30.678 15.610 32.340 1.00 0.00 H new ATOM 0 HB2 GLU A 31 32.178 14.644 30.564 1.00 0.00 H new ATOM 0 HB3 GLU A 31 32.547 16.276 30.044 1.00 0.00 H new ATOM 0 HG2 GLU A 31 34.338 15.305 31.439 1.00 0.00 H new ATOM 0 HG3 GLU A 31 33.673 16.766 32.141 1.00 0.00 H new ATOM 484 N SER A 32 31.586 18.042 32.810 1.00 0.00 N ATOM 485 CA SER A 32 31.771 19.440 33.202 1.00 0.00 C ATOM 486 C SER A 32 33.126 19.648 33.901 1.00 0.00 C ATOM 487 O SER A 32 33.544 18.824 34.719 1.00 0.00 O ATOM 488 CB SER A 32 30.590 19.935 34.061 1.00 0.00 C ATOM 489 OG SER A 32 30.283 19.055 35.134 1.00 0.00 O ATOM 0 H SER A 32 32.076 17.387 33.419 1.00 0.00 H new ATOM 0 HA SER A 32 31.785 20.047 32.297 1.00 0.00 H new ATOM 0 HB2 SER A 32 30.826 20.921 34.462 1.00 0.00 H new ATOM 0 HB3 SER A 32 29.710 20.050 33.429 1.00 0.00 H new ATOM 0 HG SER A 32 29.530 19.415 35.647 1.00 0.00 H new ATOM 495 N ARG A 33 33.819 20.738 33.550 1.00 0.00 N ATOM 496 CA ARG A 33 35.145 21.131 34.050 1.00 0.00 C ATOM 497 C ARG A 33 34.988 22.196 35.153 1.00 0.00 C ATOM 498 O ARG A 33 34.054 22.996 35.136 1.00 0.00 O ATOM 499 CB ARG A 33 35.983 21.622 32.846 1.00 0.00 C ATOM 500 CG ARG A 33 37.443 22.049 33.111 1.00 0.00 C ATOM 501 CD ARG A 33 38.440 20.926 33.421 1.00 0.00 C ATOM 502 NE ARG A 33 38.549 19.910 32.365 1.00 0.00 N ATOM 503 CZ ARG A 33 39.434 18.920 32.335 1.00 0.00 C ATOM 504 NH1 ARG A 33 40.376 18.764 33.242 1.00 0.00 N ATOM 505 NH2 ARG A 33 39.370 18.059 31.350 1.00 0.00 N ATOM 0 H ARG A 33 33.451 21.407 32.873 1.00 0.00 H new ATOM 0 HA ARG A 33 35.668 20.291 34.506 1.00 0.00 H new ATOM 0 HB2 ARG A 33 35.997 20.827 32.101 1.00 0.00 H new ATOM 0 HB3 ARG A 33 35.462 22.469 32.399 1.00 0.00 H new ATOM 0 HG2 ARG A 33 37.803 22.593 32.238 1.00 0.00 H new ATOM 0 HG3 ARG A 33 37.447 22.749 33.947 1.00 0.00 H new ATOM 0 HD2 ARG A 33 39.423 21.365 33.591 1.00 0.00 H new ATOM 0 HD3 ARG A 33 38.144 20.438 34.350 1.00 0.00 H new ATOM 0 HE ARG A 33 37.889 19.970 31.589 1.00 0.00 H new ATOM 0 HH11 ARG A 33 40.452 19.423 34.017 1.00 0.00 H new ATOM 0 HH12 ARG A 33 41.030 17.984 33.169 1.00 0.00 H new ATOM 0 HH21 ARG A 33 38.653 18.159 30.631 1.00 0.00 H new ATOM 0 HH22 ARG A 33 40.037 17.289 31.302 1.00 0.00 H new ATOM 519 N TRP A 34 35.922 22.203 36.105 1.00 0.00 N ATOM 520 CA TRP A 34 35.805 22.918 37.390 1.00 0.00 C ATOM 521 C TRP A 34 36.917 23.963 37.616 1.00 0.00 C ATOM 522 O TRP A 34 36.710 24.971 38.287 1.00 0.00 O ATOM 523 CB TRP A 34 35.827 21.871 38.529 1.00 0.00 C ATOM 524 CG TRP A 34 35.719 20.426 38.121 1.00 0.00 C ATOM 525 CD1 TRP A 34 34.599 19.673 38.166 1.00 0.00 C ATOM 526 CD2 TRP A 34 36.742 19.575 37.509 1.00 0.00 C ATOM 527 NE1 TRP A 34 34.858 18.419 37.654 1.00 0.00 N ATOM 528 CE2 TRP A 34 36.162 18.302 37.228 1.00 0.00 C ATOM 529 CE3 TRP A 34 38.084 19.772 37.112 1.00 0.00 C ATOM 530 CZ2 TRP A 34 36.887 17.262 36.629 1.00 0.00 C ATOM 531 CZ3 TRP A 34 38.828 18.725 36.535 1.00 0.00 C ATOM 532 CH2 TRP A 34 38.236 17.473 36.296 1.00 0.00 C ATOM 0 H TRP A 34 36.805 21.701 36.008 1.00 0.00 H new ATOM 0 HA TRP A 34 34.868 23.475 37.377 1.00 0.00 H new ATOM 0 HB2 TRP A 34 36.753 21.998 39.090 1.00 0.00 H new ATOM 0 HB3 TRP A 34 35.007 22.094 39.212 1.00 0.00 H new ATOM 0 HD1 TRP A 34 33.644 20.003 38.546 1.00 0.00 H new ATOM 0 HE1 TRP A 34 34.168 17.670 37.598 1.00 0.00 H new ATOM 0 HE3 TRP A 34 38.545 20.738 37.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 36.415 16.312 36.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 39.864 18.886 36.274 1.00 0.00 H new ATOM 0 HH2 TRP A 34 38.816 16.675 35.857 1.00 0.00 H new ATOM 543 N GLU A 35 38.104 23.718 37.053 1.00 0.00 N ATOM 544 CA GLU A 35 39.340 24.482 37.256 1.00 0.00 C ATOM 545 C GLU A 35 40.201 24.423 35.979 1.00 0.00 C ATOM 546 O GLU A 35 40.069 23.447 35.228 1.00 0.00 O ATOM 547 CB GLU A 35 40.134 23.898 38.439 1.00 0.00 C ATOM 548 CG GLU A 35 39.484 24.166 39.800 1.00 0.00 C ATOM 549 CD GLU A 35 40.515 24.005 40.907 1.00 0.00 C ATOM 550 OE1 GLU A 35 40.816 22.857 41.315 1.00 0.00 O ATOM 551 OE2 GLU A 35 41.075 25.036 41.348 1.00 0.00 O ATOM 0 H GLU A 35 38.236 22.939 36.408 1.00 0.00 H new ATOM 0 HA GLU A 35 39.084 25.519 37.475 1.00 0.00 H new ATOM 0 HB2 GLU A 35 40.239 22.822 38.301 1.00 0.00 H new ATOM 0 HB3 GLU A 35 41.139 24.319 38.436 1.00 0.00 H new ATOM 0 HG2 GLU A 35 39.068 25.173 39.822 1.00 0.00 H new ATOM 0 HG3 GLU A 35 38.656 23.476 39.959 1.00 0.00 H new ATOM 558 N PRO A 36 41.062 25.431 35.716 1.00 0.00 N ATOM 559 CA PRO A 36 41.770 25.590 34.445 1.00 0.00 C ATOM 560 C PRO A 36 42.753 24.431 34.177 1.00 0.00 C ATOM 561 O PRO A 36 43.716 24.267 34.933 1.00 0.00 O ATOM 562 CB PRO A 36 42.479 26.951 34.518 1.00 0.00 C ATOM 563 CG PRO A 36 42.593 27.218 36.016 1.00 0.00 C ATOM 564 CD PRO A 36 41.323 26.584 36.566 1.00 0.00 C ATOM 0 HA PRO A 36 41.075 25.560 33.606 1.00 0.00 H new ATOM 0 HB2 PRO A 36 43.459 26.919 34.041 1.00 0.00 H new ATOM 0 HB3 PRO A 36 41.905 27.729 34.015 1.00 0.00 H new ATOM 0 HG2 PRO A 36 43.489 26.765 36.441 1.00 0.00 H new ATOM 0 HG3 PRO A 36 42.641 28.285 36.235 1.00 0.00 H new ATOM 0 HD2 PRO A 36 41.453 26.283 37.606 1.00 0.00 H new ATOM 0 HD3 PRO A 36 40.491 27.287 36.540 1.00 0.00 H new ATOM 572 N PRO A 37 42.540 23.640 33.103 1.00 0.00 N ATOM 573 CA PRO A 37 43.388 22.506 32.747 1.00 0.00 C ATOM 574 C PRO A 37 44.682 22.956 32.048 1.00 0.00 C ATOM 575 O PRO A 37 44.833 24.121 31.679 1.00 0.00 O ATOM 576 CB PRO A 37 42.510 21.631 31.847 1.00 0.00 C ATOM 577 CG PRO A 37 41.571 22.614 31.164 1.00 0.00 C ATOM 578 CD PRO A 37 41.404 23.727 32.190 1.00 0.00 C ATOM 0 HA PRO A 37 43.732 21.958 33.625 1.00 0.00 H new ATOM 0 HB2 PRO A 37 43.109 21.083 31.120 1.00 0.00 H new ATOM 0 HB3 PRO A 37 41.958 20.892 32.428 1.00 0.00 H new ATOM 0 HG2 PRO A 37 41.993 22.989 30.232 1.00 0.00 H new ATOM 0 HG3 PRO A 37 40.616 22.150 30.918 1.00 0.00 H new ATOM 0 HD2 PRO A 37 41.376 24.701 31.701 1.00 0.00 H new ATOM 0 HD3 PRO A 37 40.465 23.615 32.731 1.00 0.00 H new ATOM 586 N ALA A 38 45.629 22.035 31.840 1.00 0.00 N ATOM 587 CA ALA A 38 46.920 22.325 31.206 1.00 0.00 C ATOM 588 C ALA A 38 46.798 22.768 29.739 1.00 0.00 C ATOM 589 O ALA A 38 47.584 23.594 29.274 1.00 0.00 O ATOM 590 CB ALA A 38 47.817 21.093 31.351 1.00 0.00 C ATOM 0 H ALA A 38 45.520 21.057 32.110 1.00 0.00 H new ATOM 0 HA ALA A 38 47.366 23.178 31.717 1.00 0.00 H new ATOM 0 HB1 ALA A 38 48.783 21.289 30.885 1.00 0.00 H new ATOM 0 HB2 ALA A 38 47.962 20.871 32.408 1.00 0.00 H new ATOM 0 HB3 ALA A 38 47.345 20.240 30.863 1.00 0.00 H new ATOM 596 N ASP A 39 45.811 22.258 29.003 1.00 0.00 N ATOM 597 CA ASP A 39 45.603 22.540 27.576 1.00 0.00 C ATOM 598 C ASP A 39 44.988 23.932 27.278 1.00 0.00 C ATOM 599 O ASP A 39 44.957 24.344 26.117 1.00 0.00 O ATOM 600 CB ASP A 39 44.738 21.400 27.016 1.00 0.00 C ATOM 601 CG ASP A 39 44.637 21.393 25.492 1.00 0.00 C ATOM 602 OD1 ASP A 39 45.686 21.331 24.805 1.00 0.00 O ATOM 603 OD2 ASP A 39 43.497 21.382 24.976 1.00 0.00 O ATOM 0 H ASP A 39 45.114 21.621 29.389 1.00 0.00 H new ATOM 0 HA ASP A 39 46.574 22.583 27.084 1.00 0.00 H new ATOM 0 HB2 ASP A 39 45.150 20.447 27.348 1.00 0.00 H new ATOM 0 HB3 ASP A 39 43.735 21.477 27.437 1.00 0.00 H new ATOM 608 N THR A 40 44.502 24.649 28.306 1.00 0.00 N ATOM 609 CA THR A 40 43.720 25.900 28.200 1.00 0.00 C ATOM 610 C THR A 40 44.557 27.150 27.877 1.00 0.00 C ATOM 611 O THR A 40 45.777 27.057 27.741 1.00 0.00 O ATOM 612 CB THR A 40 42.887 26.032 29.478 1.00 0.00 C ATOM 613 OG1 THR A 40 41.715 26.737 29.204 1.00 0.00 O ATOM 614 CG2 THR A 40 43.591 26.747 30.629 1.00 0.00 C ATOM 0 H THR A 40 44.647 24.364 29.274 1.00 0.00 H new ATOM 0 HA THR A 40 43.062 25.834 27.333 1.00 0.00 H new ATOM 0 HB THR A 40 42.697 25.008 29.798 1.00 0.00 H new ATOM 0 HG1 THR A 40 41.701 26.993 28.258 1.00 0.00 H new ATOM 0 HG21 THR A 40 42.925 26.793 31.491 1.00 0.00 H new ATOM 0 HG22 THR A 40 44.495 26.201 30.898 1.00 0.00 H new ATOM 0 HG23 THR A 40 43.856 27.758 30.321 1.00 0.00 H new ATOM 622 N ASP A 41 43.910 28.318 27.737 1.00 0.00 N ATOM 623 CA ASP A 41 44.493 29.557 27.193 1.00 0.00 C ATOM 624 C ASP A 41 44.308 30.746 28.146 1.00 0.00 C ATOM 625 O ASP A 41 43.693 31.749 27.796 1.00 0.00 O ATOM 626 CB ASP A 41 43.888 29.879 25.810 1.00 0.00 C ATOM 627 CG ASP A 41 44.799 30.770 24.958 1.00 0.00 C ATOM 628 OD1 ASP A 41 45.727 30.217 24.322 1.00 0.00 O ATOM 629 OD2 ASP A 41 44.588 31.999 24.872 1.00 0.00 O ATOM 0 H ASP A 41 42.933 28.431 28.008 1.00 0.00 H new ATOM 0 HA ASP A 41 45.564 29.389 27.082 1.00 0.00 H new ATOM 0 HB2 ASP A 41 43.695 28.948 25.277 1.00 0.00 H new ATOM 0 HB3 ASP A 41 42.926 30.374 25.945 1.00 0.00 H new ATOM 634 N MET A 42 44.821 30.639 29.372 1.00 0.00 N ATOM 635 CA MET A 42 45.059 31.747 30.312 1.00 0.00 C ATOM 636 C MET A 42 45.364 33.106 29.647 1.00 0.00 C ATOM 637 O MET A 42 44.767 34.095 30.052 1.00 0.00 O ATOM 638 CB MET A 42 46.159 31.317 31.284 1.00 0.00 C ATOM 639 CG MET A 42 45.629 30.194 32.195 1.00 0.00 C ATOM 640 SD MET A 42 46.381 28.579 31.897 1.00 0.00 S ATOM 641 CE MET A 42 47.995 28.987 32.610 1.00 0.00 C ATOM 0 H MET A 42 45.097 29.737 29.760 1.00 0.00 H new ATOM 0 HA MET A 42 44.128 31.936 30.847 1.00 0.00 H new ATOM 0 HB2 MET A 42 47.032 30.970 30.731 1.00 0.00 H new ATOM 0 HB3 MET A 42 46.480 32.167 31.886 1.00 0.00 H new ATOM 0 HG2 MET A 42 45.799 30.475 33.234 1.00 0.00 H new ATOM 0 HG3 MET A 42 44.551 30.110 32.059 1.00 0.00 H new ATOM 0 HE1 MET A 42 48.761 28.925 31.837 1.00 0.00 H new ATOM 0 HE2 MET A 42 47.969 29.999 33.014 1.00 0.00 H new ATOM 0 HE3 MET A 42 48.228 28.283 33.409 1.00 0.00 H new ATOM 651 N GLU A 43 46.153 33.172 28.573 1.00 0.00 N ATOM 652 CA GLU A 43 46.337 34.373 27.736 1.00 0.00 C ATOM 653 C GLU A 43 45.021 35.107 27.369 1.00 0.00 C ATOM 654 O GLU A 43 44.939 36.329 27.518 1.00 0.00 O ATOM 655 CB GLU A 43 47.113 33.937 26.484 1.00 0.00 C ATOM 656 CG GLU A 43 47.280 35.047 25.441 1.00 0.00 C ATOM 657 CD GLU A 43 48.146 34.623 24.255 1.00 0.00 C ATOM 658 OE1 GLU A 43 48.273 33.408 23.975 1.00 0.00 O ATOM 659 OE2 GLU A 43 48.729 35.521 23.606 1.00 0.00 O ATOM 0 H GLU A 43 46.699 32.374 28.248 1.00 0.00 H new ATOM 0 HA GLU A 43 46.892 35.114 28.311 1.00 0.00 H new ATOM 0 HB2 GLU A 43 48.099 33.583 26.784 1.00 0.00 H new ATOM 0 HB3 GLU A 43 46.598 33.094 26.024 1.00 0.00 H new ATOM 0 HG2 GLU A 43 46.297 35.348 25.078 1.00 0.00 H new ATOM 0 HG3 GLU A 43 47.726 35.921 25.916 1.00 0.00 H new ATOM 666 N THR A 44 43.991 34.368 26.932 1.00 0.00 N ATOM 667 CA THR A 44 42.618 34.829 26.616 1.00 0.00 C ATOM 668 C THR A 44 41.693 34.861 27.836 1.00 0.00 C ATOM 669 O THR A 44 40.583 35.390 27.782 1.00 0.00 O ATOM 670 CB THR A 44 42.035 33.877 25.554 1.00 0.00 C ATOM 671 OG1 THR A 44 42.858 33.964 24.419 1.00 0.00 O ATOM 672 CG2 THR A 44 40.627 34.246 25.075 1.00 0.00 C ATOM 0 H THR A 44 44.095 33.365 26.777 1.00 0.00 H new ATOM 0 HA THR A 44 42.682 35.855 26.254 1.00 0.00 H new ATOM 0 HB THR A 44 41.986 32.891 26.016 1.00 0.00 H new ATOM 0 HG1 THR A 44 43.383 33.141 24.332 1.00 0.00 H new ATOM 0 HG21 THR A 44 40.295 33.523 24.329 1.00 0.00 H new ATOM 0 HG22 THR A 44 39.940 34.235 25.921 1.00 0.00 H new ATOM 0 HG23 THR A 44 40.642 35.242 24.633 1.00 0.00 H new ATOM 680 N LEU A 45 42.109 34.241 28.934 1.00 0.00 N ATOM 681 CA LEU A 45 41.209 33.656 29.928 1.00 0.00 C ATOM 682 C LEU A 45 41.458 34.213 31.334 1.00 0.00 C ATOM 683 O LEU A 45 40.535 34.226 32.138 1.00 0.00 O ATOM 684 CB LEU A 45 41.415 32.144 29.773 1.00 0.00 C ATOM 685 CG LEU A 45 40.585 31.128 30.551 1.00 0.00 C ATOM 686 CD1 LEU A 45 39.111 31.030 30.172 1.00 0.00 C ATOM 687 CD2 LEU A 45 41.232 29.739 30.486 1.00 0.00 C ATOM 0 H LEU A 45 43.096 34.127 29.165 1.00 0.00 H new ATOM 0 HA LEU A 45 40.161 33.912 29.771 1.00 0.00 H new ATOM 0 HB2 LEU A 45 41.280 31.916 28.716 1.00 0.00 H new ATOM 0 HB3 LEU A 45 42.460 31.944 30.011 1.00 0.00 H new ATOM 0 HG LEU A 45 40.586 31.515 31.570 1.00 0.00 H new ATOM 0 HD11 LEU A 45 38.625 30.276 30.792 1.00 0.00 H new ATOM 0 HD12 LEU A 45 38.630 31.995 30.330 1.00 0.00 H new ATOM 0 HD13 LEU A 45 39.023 30.749 29.123 1.00 0.00 H new ATOM 0 HD21 LEU A 45 40.625 29.028 31.047 1.00 0.00 H new ATOM 0 HD22 LEU A 45 41.300 29.417 29.447 1.00 0.00 H new ATOM 0 HD23 LEU A 45 42.232 29.783 30.918 1.00 0.00 H new ATOM 699 N LYS A 46 42.606 34.847 31.610 1.00 0.00 N ATOM 700 CA LYS A 46 42.692 35.867 32.668 1.00 0.00 C ATOM 701 C LYS A 46 41.667 36.976 32.403 1.00 0.00 C ATOM 702 O LYS A 46 40.956 37.371 33.321 1.00 0.00 O ATOM 703 CB LYS A 46 44.099 36.492 32.744 1.00 0.00 C ATOM 704 CG LYS A 46 45.080 35.842 33.731 1.00 0.00 C ATOM 705 CD LYS A 46 45.553 34.446 33.322 1.00 0.00 C ATOM 706 CE LYS A 46 44.576 33.332 33.727 1.00 0.00 C ATOM 707 NZ LYS A 46 44.860 32.881 35.103 1.00 0.00 N ATOM 0 H LYS A 46 43.484 34.674 31.120 1.00 0.00 H new ATOM 0 HA LYS A 46 42.482 35.375 33.618 1.00 0.00 H new ATOM 0 HB2 LYS A 46 44.542 36.458 31.749 1.00 0.00 H new ATOM 0 HB3 LYS A 46 43.992 37.544 33.010 1.00 0.00 H new ATOM 0 HG2 LYS A 46 45.950 36.490 33.840 1.00 0.00 H new ATOM 0 HG3 LYS A 46 44.604 35.779 34.710 1.00 0.00 H new ATOM 0 HD2 LYS A 46 45.696 34.420 32.242 1.00 0.00 H new ATOM 0 HD3 LYS A 46 46.524 34.251 33.776 1.00 0.00 H new ATOM 0 HE2 LYS A 46 43.551 33.695 33.660 1.00 0.00 H new ATOM 0 HE3 LYS A 46 44.663 32.493 33.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 44.193 32.128 35.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 45.833 32.516 35.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 44.755 33.681 35.759 1.00 0.00 H new ATOM 721 N MET A 47 41.489 37.356 31.130 1.00 0.00 N ATOM 722 CA MET A 47 40.441 38.264 30.635 1.00 0.00 C ATOM 723 C MET A 47 39.005 37.725 30.827 1.00 0.00 C ATOM 724 O MET A 47 38.061 38.288 30.278 1.00 0.00 O ATOM 725 CB MET A 47 40.698 38.618 29.154 1.00 0.00 C ATOM 726 CG MET A 47 42.156 38.947 28.804 1.00 0.00 C ATOM 727 SD MET A 47 42.923 40.186 29.877 1.00 0.00 S ATOM 728 CE MET A 47 44.568 40.178 29.126 1.00 0.00 C ATOM 0 H MET A 47 42.099 37.025 30.382 1.00 0.00 H new ATOM 0 HA MET A 47 40.503 39.165 31.245 1.00 0.00 H new ATOM 0 HB2 MET A 47 40.373 37.782 28.535 1.00 0.00 H new ATOM 0 HB3 MET A 47 40.076 39.472 28.888 1.00 0.00 H new ATOM 0 HG2 MET A 47 42.744 38.030 28.851 1.00 0.00 H new ATOM 0 HG3 MET A 47 42.198 39.300 27.774 1.00 0.00 H new ATOM 0 HE1 MET A 47 45.210 40.887 29.649 1.00 0.00 H new ATOM 0 HE2 MET A 47 44.996 39.178 29.199 1.00 0.00 H new ATOM 0 HE3 MET A 47 44.490 40.464 28.077 1.00 0.00 H new ATOM 738 N TYR A 48 38.833 36.613 31.546 1.00 0.00 N ATOM 739 CA TYR A 48 37.553 35.999 31.895 1.00 0.00 C ATOM 740 C TYR A 48 37.477 35.599 33.386 1.00 0.00 C ATOM 741 O TYR A 48 36.468 35.853 34.047 1.00 0.00 O ATOM 742 CB TYR A 48 37.415 34.781 30.980 1.00 0.00 C ATOM 743 CG TYR A 48 36.296 33.834 31.339 1.00 0.00 C ATOM 744 CD1 TYR A 48 34.953 34.200 31.145 1.00 0.00 C ATOM 745 CD2 TYR A 48 36.619 32.554 31.822 1.00 0.00 C ATOM 746 CE1 TYR A 48 33.930 33.271 31.412 1.00 0.00 C ATOM 747 CE2 TYR A 48 35.604 31.611 32.053 1.00 0.00 C ATOM 748 CZ TYR A 48 34.252 31.969 31.856 1.00 0.00 C ATOM 749 OH TYR A 48 33.269 31.049 32.050 1.00 0.00 O ATOM 0 H TYR A 48 39.626 36.091 31.919 1.00 0.00 H new ATOM 0 HA TYR A 48 36.735 36.705 31.753 1.00 0.00 H new ATOM 0 HB2 TYR A 48 37.262 35.129 29.958 1.00 0.00 H new ATOM 0 HB3 TYR A 48 38.355 34.229 30.991 1.00 0.00 H new ATOM 0 HD1 TYR A 48 34.707 35.191 30.792 1.00 0.00 H new ATOM 0 HD2 TYR A 48 37.649 32.295 32.016 1.00 0.00 H new ATOM 0 HE1 TYR A 48 32.897 33.554 31.277 1.00 0.00 H new ATOM 0 HE2 TYR A 48 35.857 30.614 32.381 1.00 0.00 H new ATOM 0 HH TYR A 48 33.660 30.222 32.400 1.00 0.00 H new ATOM 759 N MET A 49 38.544 34.987 33.916 1.00 0.00 N ATOM 760 CA MET A 49 38.671 34.471 35.289 1.00 0.00 C ATOM 761 C MET A 49 39.137 35.522 36.322 1.00 0.00 C ATOM 762 O MET A 49 38.862 35.359 37.513 1.00 0.00 O ATOM 763 CB MET A 49 39.618 33.249 35.270 1.00 0.00 C ATOM 764 CG MET A 49 39.046 32.063 34.474 1.00 0.00 C ATOM 765 SD MET A 49 39.680 30.449 35.006 1.00 0.00 S ATOM 766 CE MET A 49 38.604 29.400 33.999 1.00 0.00 C ATOM 0 H MET A 49 39.390 34.829 33.369 1.00 0.00 H new ATOM 0 HA MET A 49 37.674 34.182 35.622 1.00 0.00 H new ATOM 0 HB2 MET A 49 40.574 33.543 34.838 1.00 0.00 H new ATOM 0 HB3 MET A 49 39.815 32.932 36.294 1.00 0.00 H new ATOM 0 HG2 MET A 49 37.960 32.065 34.568 1.00 0.00 H new ATOM 0 HG3 MET A 49 39.275 32.202 33.418 1.00 0.00 H new ATOM 0 HE1 MET A 49 38.261 28.553 34.594 1.00 0.00 H new ATOM 0 HE2 MET A 49 37.744 29.978 33.662 1.00 0.00 H new ATOM 0 HE3 MET A 49 39.158 29.035 33.134 1.00 0.00 H new ATOM 776 N ALA A 50 39.792 36.606 35.886 1.00 0.00 N ATOM 777 CA ALA A 50 40.352 37.680 36.722 1.00 0.00 C ATOM 778 C ALA A 50 40.697 38.908 35.851 1.00 0.00 C ATOM 779 O ALA A 50 41.867 39.220 35.613 1.00 0.00 O ATOM 780 CB ALA A 50 41.564 37.140 37.504 1.00 0.00 C ATOM 0 H ALA A 50 39.955 36.767 34.892 1.00 0.00 H new ATOM 0 HA ALA A 50 39.615 38.014 37.452 1.00 0.00 H new ATOM 0 HB1 ALA A 50 41.980 37.934 38.124 1.00 0.00 H new ATOM 0 HB2 ALA A 50 41.248 36.312 38.139 1.00 0.00 H new ATOM 0 HB3 ALA A 50 42.323 36.791 36.804 1.00 0.00 H new ATOM 786 N THR A 51 39.665 39.545 35.288 1.00 0.00 N ATOM 787 CA THR A 51 39.769 40.435 34.119 1.00 0.00 C ATOM 788 C THR A 51 40.619 41.681 34.367 1.00 0.00 C ATOM 789 O THR A 51 40.330 42.472 35.265 1.00 0.00 O ATOM 790 CB THR A 51 38.365 40.810 33.643 1.00 0.00 C ATOM 791 OG1 THR A 51 37.627 39.625 33.466 1.00 0.00 O ATOM 792 CG2 THR A 51 38.359 41.560 32.313 1.00 0.00 C ATOM 0 H THR A 51 38.711 39.456 35.638 1.00 0.00 H new ATOM 0 HA THR A 51 40.293 39.883 33.339 1.00 0.00 H new ATOM 0 HB THR A 51 37.935 41.467 34.399 1.00 0.00 H new ATOM 0 HG1 THR A 51 36.722 39.846 33.162 1.00 0.00 H new ATOM 0 HG21 THR A 51 37.332 41.796 32.033 1.00 0.00 H new ATOM 0 HG22 THR A 51 38.929 42.484 32.414 1.00 0.00 H new ATOM 0 HG23 THR A 51 38.811 40.937 31.542 1.00 0.00 H new